CID 103498

39031-11-3

Structural Information

Molecular Formula

C₁₀H₁₅NO₄S

SMILES

CS(=O)(=O)C1=CC=C(C=C1)C(C(CO)N)O

InChI

InChI=1S/C10H15NO4S/c1-16(14,15)8-4-2-7(3-5-8)10(13)9(11)6-12/h2-5,9-10,12-13H,6,11H2,1H3

InChIKey

CIAZEFCFQFQJLB-UHFFFAOYSA-N

Compound name

2-amino-1-(4-methylsulfonylphenyl)propane-1,3-diol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 181
Patents: 245.07217 Da
Monoisotopic Mass: -1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	246.079446	152.2
[M+Na]+	268.061388	158.0
[M-H]-	244.064894	152.5
[M+NH4]+	263.105993	167.7
[M+K]+	284.035328	154.9
[M+H-H2O]+	228.069430	146.4
[M+HCOO]-	290.070371	165.9
[M+CH3COO]-	304.086021	187.4
[M+Na-2H]-	266.046836	153.1
[M]+	245.07162142	151.9
[M]-	245.07271858	151.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe